LAMMPS (18 Feb 2013)
# ReaxFF potential for RDX system
# this run is equivalent to reax/in.reax.rdx

units		real

atom_style	charge
read_data	data.rdx
  orthogonal box = (35 35 35) to (48 48 48)
  1 by 1 by 1 MPI processor grid
  21 atoms

pair_style      reax/c control.reax_c.rdx
pair_coeff      * * ffield.reax 1 2 3 4

compute reax all pair reax/c

variable eb  	 equal c_reax[1]
variable ea  	 equal c_reax[2]
variable elp 	 equal c_reax[3]
variable emol 	 equal c_reax[4]
variable ev 	 equal c_reax[5]
variable epen 	 equal c_reax[6]
variable ecoa 	 equal c_reax[7]
variable ehb 	 equal c_reax[8]
variable et 	 equal c_reax[9]
variable eco 	 equal c_reax[10]
variable ew 	 equal c_reax[11]
variable ep 	 equal c_reax[12]
variable efi 	 equal c_reax[13]
variable eqeq 	 equal c_reax[14]

neighbor	2.5 bin
neigh_modify	every 10 delay 0 check no

fix		1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

thermo		10
thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq

timestep	1.0

#dump		1 all atom 10 dump.reaxc.rdx

#dump		1 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	1 pad 3

run		100
Memory usage per processor = 3.52479 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq 
       0            0   -1884.3081   -1884.3081    27186.179   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79962            0    168.88427 
      10    1288.6115   -1989.6644   -1912.8422   -19456.351   -2734.6769   -15.607219   0.20177961            0    54.629555    3.1252294     -77.7067            0    14.933901   -5.8108541    843.92074   -180.43321            0    107.75935 
      20    538.95844   -1942.7037   -1910.5731   -10725.667   -2803.7395     7.907833  0.077926684            0    81.610046   0.22951933   -57.557103            0    30.331203   -10.178049    878.99015   -159.69268            0    89.316919 
      30    463.09509   -1933.5765   -1905.9685   -33255.505   -2749.8591   -8.0154611  0.027628698            0    81.627409   0.11972389   -50.262271            0    20.820317   -9.6327034    851.88721   -149.49498            0     79.20571 
      40    885.49513   -1958.9125   -1906.1227    -4814.654    -2795.644    9.1506168   0.13747487            0    70.948047   0.24360542   -57.862691            0    19.076512   -11.141212    873.73895   -159.99391            0    92.434069 
      50    861.16162   -1954.4602    -1903.121   -1896.7715    -2784.845    3.8269557   0.15793308            0    79.851627     3.349211   -78.066131            0    32.628923   -7.9565308    872.81849   -190.98571            0       114.76 
      60    1167.7833   -1971.8435   -1902.2247   -3482.8295    -2705.864   -17.121533   0.22749088            0    44.507695    7.8560068   -74.789008            0    16.256504   -4.6046686    835.83079   -188.33691            0    114.19415 
      70    1439.9922   -1989.3026   -1903.4557    23845.829   -2890.7894    31.958655   0.26671714            0    85.758299    3.1804114   -71.002957            0    24.357196   -10.311281    905.86803   -175.38497            0     106.7967 
      80    502.39806   -1930.7551    -1900.804   -20356.294   -2703.8118    -18.66249   0.11286116            0    99.803602    2.0329432   -76.171314            0    19.236971   -6.2786743    826.47466    -166.0314            0    92.539547 
      90    749.08048   -1946.9839   -1902.3266     17798.53   -2863.7581    42.068713   0.24338045            0    96.181555   0.96183463   -69.955449            0    24.615403   -11.582762    903.68851   -190.13823            0    120.69122 
     100    1109.6933   -1968.5879   -1902.4322   -4490.3588   -2755.8988   -7.1225497   0.21757669            0    61.806016    7.0826283   -75.645461            0    20.115364   -6.2372642    863.56468   -198.56954            0    122.09943 
Loop time of 0.264553 on 1 procs for 100 steps with 21 atoms

Pair  time (%) = 0.245092 (92.6439)
Neigh time (%) = 0.00887609 (3.35512)
Comm  time (%) = 0.00054431 (0.205747)
Outpt time (%) = 0.000228405 (0.0863362)
Other time (%) = 0.00981188 (3.70885)

Nlocal:    21 ave 21 max 21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    546 ave 546 max 546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1096 ave 1096 max 1096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1096
Ave neighs/atom = 52.1905
Neighbor list builds = 10
Dangerous builds = 0
